CID 5383038

31145-08-1

Structural Information

Molecular Formula
C9H6N2O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C#N
InChI
InChI=1S/C9H6N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H/b4-2+
InChIKey
YZJNQXWSVRISBC-DUXPYHPUSA-N
Compound name
(E)-3-(3-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

174.04292 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05020 141.7
[M+Na]+ 197.03214 151.2
[M-H]- 173.03564 145.0
[M+NH4]+ 192.07674 159.1
[M+K]+ 213.00608 144.3
[M+H-H2O]+ 157.04018 133.5
[M+HCOO]- 219.04112 163.6
[M+CH3COO]- 233.05677 186.4
[M+Na-2H]- 195.01759 148.5
[M]+ 174.04237 135.1
[M]- 174.04347 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe